(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol

C15H24ClFO2Si — CID 86696660

IUPAC(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H24ClFO2Si/c1-15(2,3)20(4,5)19-9-8-14(18)11-6-7-12(16)13(17)10-11/h6-7,10,14,18H,8-9H2,1-5H3/t14-/m0/s1
InChIKeyIRLURVFKDWCNQP-AWEZNQCLSA-N
MW318.89 g/mol
LogP4.92
Rot. Bonds5

About (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol

(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol (PubChem CID 86696660) has the molecular formula C15H24ClFO2Si and a molecular weight of 318.89 g/mol. Its IUPAC name is (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol
PubChem CID86696660
Molecular FormulaC15H24ClFO2Si
Molecular Weight318.89 g/mol
Exact Mass318.12
IUPAC Name(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H24ClFO2Si/c1-15(2,3)20(4,5)19-9-8-14(18)11-6-7-12(16)13(17)10-11/h6-7,10,14,18H,8-9H2,1-5H3/t14-/m0/s1
InChIKeyIRLURVFKDWCNQP-AWEZNQCLSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 18825
Benzenemethanol, 4-chloro-alpha-(1-methylethyl)-
CID 202426
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CID 83774
1-(4-Chlorophenyl)ethane-1,2-diol
CID 101107
(R)-1-(4-chlorophenyl)-1-propanol
CID 10080818
1-(4-Chlorophenyl)-2,2,2-trifluoroethanol
CID 260399
1-(4-Chlorophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol
CID 36960
1,3-Butanediol, 1-(p-chlorophenyl)-2-ethyl-3-(trifluoromethyl)-4,4,4-trifluoro-
CID 36961
(1R)-1-(4-chlorophenyl)ethan-1-ol
CID 643324
(1S)-1-(4-chlorophenyl)ethan-1-ol
CID 6950175
(1R)-1-(4-chlorophenyl)ethane-1,2-diol
CID 9793974
1-(4-Chloro-phenyl)-2-methyl-but-3-en-1-ol
CID 11367605

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol?
The IUPAC name of (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol (CID 86696660) is (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol.
What is the SMILES notation for (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol?
The canonical SMILES for (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol is CC(C)(C)[Si](C)(C)OCC[C@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol?
The InChIKey is IRLURVFKDWCNQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24ClFO2Si/c1-15(2,3)20(4,5)19-9-8-14(18)11-6-7-12(16)13(17)10-11/h6-7,10,14,18H,8-9H2,1-5H3/t14-/m0/s1.
What are the key properties of (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol?
(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol has a molecular weight of 318.89 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)propan-1-ol is sourced from PubChem (CID 86696660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).